3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)urea

• ChemBase ID: 840535
• Molecular Formular: C19H22ClFN2O3
• Molecular Mass: 380.8409832
• Monoisotopic Mass: 380.13029847
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1cc(C)c(cc1OC)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22ClFN2O3/c1-13-10-17(18(26-2)11-16(13)20)22-19(25)23(8-3-9-24)12-14-4-6-15(21)7-5-14/h4-7,10-11,24H,3,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: OUUQOCWEMBJQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)urea
• IUPAC Traditional name: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)urea
• Synonyms: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-fluorobenzyl)-N-(3-hydroxypropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.842855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5215902
• LogD (pH = 7.4): 3.5215755
• Log P: 3.5215905
• Molar Refractivity: 101.687 cm^3
• Polarizability: 37.944668 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.87
• LOG S: -5.28
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7